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reuse nspin>1 buffers

This commit is contained in:
Hsin-Yu Ko 2021-06-29 12:44:14 -04:00
parent 9cde19f749
commit 7e13530d47
2 changed files with 26 additions and 29 deletions
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3
CPV/src/wannier_base.f90
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@ -237,6 +237,9 @@ MODULE wannier_base
IF (ALLOCATED(f4)) DEALLOCATE(f4)
IF (ALLOCATED(mt0)) DEALLOCATE(mt0)
IF (ALLOCATED(mt)) DEALLOCATE(mt)
IF (ALLOCATED(Xsp)) DEALLOCATE(Xsp)
IF (ALLOCATED(c_psp)) DEALLOCATE(c_psp)
IF (ALLOCATED(c_msp)) DEALLOCATE(c_msp)
#if defined (__MPI)
IF (ALLOCATED(ns)) DEALLOCATE(ns)
IF (ALLOCATED(psitot)) DEALLOCATE(psitot)

52
CPV/src/wf.f90
View File

@ -98,7 +98,7 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
!
me = me_bgrp + 1
!
call reset_allocation
call reusable_allocation
!
te = 0.D0
tagz(:) = 1
@ -377,59 +377,51 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
ELSE
! Spin Polarized case
! Up Spin First
ALLOCATE(Xsp(nbsp,nupdwn(1)))
ALLOCATE(c_psp(ngw,nupdwn(1)))
ALLOCATE(c_msp(ngw,nupdwn(1)))
Xsp=0.D0
c_psp=0.D0
c_msp=0.D0
Xsp(:,1:nupdwn(1))=0.D0
c_psp(:,1:nupdwn(1))=0.D0
c_msp(:,1:nupdwn(1))=0.D0
DO i=1,nupdwn(1)
c_psp(:,i)=c_p(:,i)
c_msp(:,i)=c_m(:,i)
END DO
IF(gstart.EQ.2) THEN
c_msp(1,:)=0.D0
c_msp(1,1:nupdwn(1))=0.D0
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp,nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp,nbsp)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp, intra_bgrp_comm )
CALL mp_sum ( Xsp(:,1:nupdwn(1)), intra_bgrp_comm )
#endif
DO i=1,nupdwn(1)
DO j=1,nbsp
X(j,i)=Xsp(j,i)
END DO
END DO
DEALLOCATE(Xsp,c_psp,c_msp)
! Then Down Spin
ALLOCATE(Xsp(nbsp,iupdwn(2):nbsp))
ALLOCATE(c_psp(ngw,iupdwn(2):nbsp))
ALLOCATE(c_msp(ngw,iupdwn(2):nbsp))
Xsp=0.D0
c_psp=0.D0
c_msp=0.D0
Xsp(:,iupdwn(2):nbsp)=0.D0
c_psp(:,iupdwn(2):nbsp)=0.D0
c_msp(:,iupdwn(2):nbsp)=0.D0
DO i=iupdwn(2),nbsp
c_psp(:,i)=c_p(:,i)
c_msp(:,i)=c_m(:,i)
END DO
IF(gstart.EQ.2) THEN
c_msp(1,:)=0.D0
c_msp(1,iupdwn(2):nbsp)=0.D0
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp,nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp,nbsp)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp, intra_bgrp_comm )
CALL mp_sum ( Xsp(:,iupdwn(2):nbsp), intra_bgrp_comm )
#endif
DO i=iupdwn(2),nbsp
DO j=1,nbsp
X(j,i)=Xsp(j,i)
END DO
END DO
DEALLOCATE(Xsp,c_psp,c_msp)
O(inw,:,:)=Oa(inw,:,:)+X(:,:)
END IF
@ -561,8 +553,6 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
!
! calculate wannier-function centers
!
!ALLOCATE( wr(nw), W(nw,nw), gr(nw,3), EW(nw,nw), f3(nw), f4(nw), mt0(nw), mt(nw) )
!
DO inw=1, nw
gr(inw, :)=wfg(inw,1)*b1(:)+wfg(inw,2)*b2(:)+wfg(inw,3)*b3(:)
END DO
@ -615,15 +605,13 @@ COMB: DO k=3**nw-1,0,-1
!
END DO
!
!DEALLOCATE( wr, W, gr, EW, f3, f4, mt0, mt )
!
CALL stop_clock('wf_2')
!
RETURN
!
CONTAINS
SUBROUTINE reset_allocation()
SUBROUTINE reusable_allocation()
IMPLICIT NONE
IF (.NOT.ALLOCATED(becwf)) ALLOCATE(becwf(nkb,nbsp))
IF (.NOT.ALLOCATED(U2)) ALLOCATE(U2(nbsp,nbsp))
@ -693,8 +681,14 @@ CONTAINS
IF (.NOT.ALLOCATED(f4)) ALLOCATE(f4(nw))
IF (.NOT.ALLOCATED(mt0)) ALLOCATE(mt0(nw))
IF (.NOT.ALLOCATED(mt)) ALLOCATE(mt(nw))
!
IF( nspin /= 1 ) THEN
IF (.NOT.ALLOCATED(Xsp)) ALLOCATE(Xsp(nbsp,nbsp))
IF (.NOT.ALLOCATED(c_psp)) ALLOCATE(c_psp(ngw,nbsp))
IF (.NOT.ALLOCATED(c_msp)) ALLOCATE(c_msp(ngw,nbsp))
END IF
RETURN
END SUBROUTINE reset_allocation
END SUBROUTINE reusable_allocation
END SUBROUTINE wf
!
!----------------------------------------------------------------------------